Calcium in PDB 2fi4: Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin

All present enzymatic activity of Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin:
3.4.21.4;

The structure of Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin, PDB code: 2fi4 was solved by E.Zakharova, M.P.Horvath, D.P.Goldenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.58
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.783, 82.435, 123.965, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 23.5

The structure of Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Calcium atom in the Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin (pdb code 2fi4). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin, PDB code: 2fi4:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ E:Ca2002 b:13.9 occ:1.00 OE2 E:GLU70 2.3 12.0 1.0 O E:VAL75 2.3 18.9 1.0 OE2 E:GLU80 2.3 16.4 1.0 O E:HOH2133 2.3 14.9 1.0 O E:ASN72 2.3 13.0 1.0 O E:HOH2053 2.4 15.4 1.0 CD E:GLU70 3.3 11.7 1.0 CD E:GLU80 3.4 17.7 1.0 C E:VAL75 3.4 19.9 1.0 C E:ASN72 3.5 13.3 1.0 CG E:GLU80 3.7 17.2 1.0 OE1 E:GLU70 3.7 12.0 1.0 N E:GLU77 4.1 24.3 1.0 CA E:VAL76 4.1 22.6 1.0 N E:VAL76 4.2 21.0 1.0 N E:VAL75 4.2 16.9 1.0 CA E:ILE73 4.2 15.1 1.0 N E:ILE73 4.3 13.6 1.0 OE1 E:GLU77 4.3 23.2 1.0 CA E:VAL75 4.4 18.6 1.0 CG E:GLU77 4.4 25.0 1.0 N E:ASN72 4.4 14.2 1.0 OE1 E:GLU80 4.5 17.7 1.0 CA E:ASN72 4.5 13.5 1.0 C E:ILE73 4.5 15.2 1.0 O E:HOH2022 4.6 17.5 1.0 C E:VAL76 4.6 23.9 1.0 CG E:GLU70 4.6 12.3 1.0 N E:ASP71 4.6 14.2 1.0 CB E:GLU77 4.7 25.2 1.0 CB E:ASN72 4.7 14.3 1.0 CD E:GLU77 4.8 25.5 1.0 CA E:GLU70 4.8 12.5 1.0 O E:HOH2075 4.9 24.9 1.0 N E:ASN74 4.9 15.3 1.0 CB E:GLU70 4.9 12.2 1.0 O E:ILE73 4.9 14.4 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of A Bpti Variant (CYS14->Ser) in Complex with Trypsin within 5.0Å range: probe atom residue distance (Å) B Occ I:Ca2003 b:13.2 occ:0.50 CG I:GLN31 2.4 6.6 0.5 O I:HOH705 2.7 26.0 1.0 N I:THR32 2.9 6.6 1.0 CB I:GLN31 3.0 8.6 0.5 CB I:GLN31 3.1 4.8 0.5 CA I:GLN31 3.2 7.5 0.5 CA I:GLN31 3.2 6.0 0.5 CG I:GLN31 3.3 11.9 0.5 OG1 I:THR32 3.5 8.0 1.0 C I:GLN31 3.5 7.5 0.5 C I:GLN31 3.5 6.5 0.5 CA I:THR32 4.0 6.8 1.0 CD I:GLN31 4.0 13.5 0.5 O I:THR32 4.1 8.8 1.0 CB I:THR32 4.2 6.9 1.0 OE1 I:GLN31 4.4 16.2 0.5 C I:THR32 4.5 8.1 1.0 CG2 I:THR32 4.6 8.4 1.0 N I:GLN31 4.6 7.2 0.5 N I:GLN31 4.6 6.2 0.5 NE2 I:GLN31 4.7 15.7 0.5 O I:GLN31 4.8 8.2 0.5 O I:GLN31 4.8 7.5 0.5 O I:CYS30 4.9 7.5 1.0

E.Zakharova, M.P.Horvath, D.P.Goldenberg. Functional and Structural Roles of the CYS14-CYS38 Disulfide of Bovine Pancreatic Trypsin Inhibitor. J.Mol.Biol. V. 382 998 2008.
ISSN: ISSN 0022-2836
PubMed: 18692070
DOI: 10.1016/J.JMB.2008.07.063